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Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules
Torrent Sucarrat, Miquel; Solà i Puig, Miquel; Duran i Portas, Miquel; Luis Luis, Josep Maria; Kirtman, Bernard
The level of ab initio theory which is necessary to compute reliable values for the static and dynamic (hyper)polarizabilities of three medium size π-conjugated organic nonlinear optical (NLO) molecules is investigated. With the employment of field-induced coordinates in combination with a finite field procedure, the calculations were made possible. It is stated that to obtain reasonable values for the various individual contributions to the (hyper)polarizability, it is necessary to include electron correlation. Based on the results, the convergence of the usual perturbation treatment for vibrational anharmonicity was examined
23-03-2011
Anàlisi harmònica
Càlcul de variacions
Dinàmica molecular
Electrons
Molècules
Òptica no lineal
Pertorbació (Matemàtica)
Polarització (Electricitat)
Calculus of variations
Harmonic analysis
Molecules
Molecular dynamics
Nonlinear optics
Perturbation (Mathematics)
Polarization (Electricity)
Tots els drets reservats
Artículo
American Institute of Physics
         

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Torrent Sucarrat, Miquel; Solà i Puig, Miquel; Duran i Portas, Miquel; Luis Luis, Josep Maria; Kirtman, Bernard
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Torrent Sucarrat, Miquel; Luis Luis, Josep Maria; Duran i Portas, Miquel; Solà i Puig, Miquel